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66642-55-5 molecular structure
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{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

ChemBase ID: 160926
Molecular Formular: C8H13N4O7P
Molecular Mass: 308.185181
Monoisotopic Mass: 308.05218541
SMILES and InChIs

SMILES:
[C@H]1(C[C@@H](O[C@@H]1COP(=O)(O)O)n1c(=O)nc(nc1)N)O
Canonical SMILES:
O[C@@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc(nc1=O)N
InChI:
InChI=1S/C8H13N4O7P/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(19-6)2-18-20(15,16)17/h3-6,13H,1-2H2,(H2,9,11,14)(H2,15,16,17)/t4-,5-,6-/m1/s1
InChIKey:
JQHZISUSXMJEPR-HSUXUTPPSA-N

Cite this record

CBID:160926 http://www.chembase.cn/molecule-160926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid
Synonyms
4-Amino-1-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one
5-Aza-2'-deoxy Cytidine 5'-Monophosphate
CAS Number
66642-55-5
PubChem SID
162255061
PubChem CID
71313542

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A796960 external link Add to cart
PubChem 71313542 external link
Data Source Data ID Price
TRC
A796960 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313542 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2450982  H Acceptors
H Donor LogD (pH = 5.5) -4.72846 
LogD (pH = 7.4) -5.8117256  Log P -2.4727328 
Molar Refractivity 61.5554 cm3 Polarizability 24.589376 Å3
Polar Surface Area 167.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A796960 external link
A metabolite of Azadeoxycytidine (A796950), as neoplasm inhibitor.

REFERENCES

REFERENCES

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  • • Cihak, A., et al.: Eur. J. Cancer, 14, 117 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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